LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

dimension      3
boundary       p p p
units           real

atom_style      charge
read_data       data.FC
Reading data file ...
  orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  17280 atoms
  read_data CPU = 0.025 seconds

pair_style      reaxff NULL
pair_coeff      * * ffield.reax.FC C F
Reading potential file ffield.reax.FC with DATE: 2013-06-28
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)
neighbor        2. bin
neigh_modify    every 10 delay 0 check no
fix             2 all qeq/reax 1 0.0 10.0 1e-6 reaxff

# should equilibrate much longer in practice

fix             1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
timestep        0.2
thermo_style    custom step temp epair etotal press
thermo          1
dump            4 all xyz 5000 dumpnpt.xyz
run             10

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 28 27 17
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 384.3 | 384.3 | 384.3 Mbytes
   Step          Temp          E_pair         TotEng         Press     
         0   0             -808525.04     -808525.04      58194.694    
         1   4.9935726     -808803.88     -808546.69      58205.825    
         2   19.98696      -809640.53     -808611.1       58239.155    
         3   45.012616     -811035.3      -808716.9       58294.499    
         4   80.103613     -812988.58     -808862.81      58371.548    
         5   125.26228     -815500.68     -809049         58469.872    
         6   180.4316      -818571.56     -809278.36      58588.936    
         7   245.47913     -822200.73     -809557.22      58728.144    
         8   320.17692     -826387.19     -809896.34      58886.879    
         9   404.17073     -831129.38     -810312.4       59064.554    
        10   497.02486     -836425.06     -810825.59      59260.717    
Loop time of 6.13793 on 1 procs for 10 steps with 17280 atoms

Performance: 0.028 ns/day, 852.491 hours/ns, 1.629 timesteps/s, 28.153 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1752     | 5.1752     | 5.1752     |   0.0 | 84.31
Neigh   | 0.039453   | 0.039453   | 0.039453   |   0.0 |  0.64
Comm    | 0.00042596 | 0.00042596 | 0.00042596 |   0.0 |  0.01
Output  | 0.00064013 | 0.00064013 | 0.00064013 |   0.0 |  0.01
Modify  | 0.92205    | 0.92205    | 0.92205    |   0.0 | 15.02
Other   |            | 0.0002045  |            |       |  0.00

Nlocal:          17280 ave       17280 max       17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5352 ave        5352 max        5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2621360
Ave neighs/atom = 151.69907
Neighbor list builds = 1
Dangerous builds not checked

unfix           1

fix             1  all nvt temp 100.0 100.0 100.0
thermo_style    custom step temp epair etotal press
timestep        0.2

#dump           5 all xyz 5000 dumpnvt.xyz
#dump            6 all custom 5000 dumpidtype.dat id type x y z

run             10
Per MPI rank memory allocation (min/avg/max) = 386.9 | 386.9 | 386.9 Mbytes
   Step          Temp          E_pair         TotEng         Press     
        10   497.02486     -836425.06     -810825.59      59260.717    
        11   601.6514      -841814.09     -810825.78      59489.425    
        12   716.37597     -847724.6      -810827.35      59738.298    
        13   841.27959     -854161.62     -810831.16      60008.164    
        14   976.4666      -861131.68     -810838.36      60300.364    
        15   1122.0668     -868642.96     -810850.45      60616.793    
        16   1278.2373     -876705.43     -810869.28      60959.942    
        17   1445.1655     -885331.03     -810897.18      61332.932    
        18   1623.072      -894533.91     -810936.92      61739.541    
        19   1812.1864     -904337.86     -811000.45      62200.561    
        20   2011.5898     -915379.05     -811771.28      63361.15     
Loop time of 6.11372 on 1 procs for 10 steps with 17280 atoms

Performance: 0.028 ns/day, 849.127 hours/ns, 1.636 timesteps/s, 28.264 katom-step/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0783     | 5.0783     | 5.0783     |   0.0 | 83.06
Neigh   | 0.03596    | 0.03596    | 0.03596    |   0.0 |  0.59
Comm    | 0.00041578 | 0.00041578 | 0.00041578 |   0.0 |  0.01
Output  | 0.00062133 | 0.00062133 | 0.00062133 |   0.0 |  0.01
Modify  | 0.99825    | 0.99825    | 0.99825    |   0.0 | 16.33
Other   |            | 0.0002171  |            |       |  0.00

Nlocal:          17280 ave       17280 max       17280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5352 ave        5352 max        5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2621360
Ave neighs/atom = 151.69907
Neighbor list builds = 1
Dangerous builds not checked
Total wall time: 0:00:13
